N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-ethyl-2-methoxyacetamide

• ChemBase编号: 689202
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(onc1C)C)CN1CC(=CCC1)CN(C(=O)COC)CC
• Canonical SMILES: COCC(=O)N(CC1=CCCN(C1)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C17H27N3O3/c1-5-20(17(21)12-22-4)10-15-7-6-8-19(9-15)11-16-13(2)18-23-14(16)3/h7H,5-6,8-12H2,1-4H3
• InChIKey: VGVCAJMSMKLNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-ethyl-2-methoxyacetamide
• IUPAC传统名: N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-ethyl-2-methoxyacetamide
• 别名: N-({1-[(3,5-dimethylisoxazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-ethyl-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 19.798372
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8541192
• LogD (pH = 7.4): -0.14637884
• Log P: 0.3353888
• 摩尔折射率: 92.1452 cm^3
• 极化性: 34.404083 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.32
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7